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Molecule
1-Ethylimidazole
CAS: 7098-07-9 · C5H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7098-07-9
- Molecular Formula
- C5H8N2
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
7098-07-9
SMILES
CCn1ccnc1
InChI Key
IWDFHWZHHOSSGR-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3
Names and Synonyms
- 1-Ethylimidazole Synonym
- 1H-Imidazole, 1-ethyl- Synonym
- Imidazole, 1-ethyl- Synonym
- 1-Ethyl-1H-imidazole Synonym
- N-Ethylimidazole Synonym
- 1-Ethylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.133 g/mol | RDKit | |
| 97.141 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9986 g/cm3 @ 20.00 °C | CAS Common Chemistry | |
| Boiling Point | 208 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN(C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWDFHWZHHOSSGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 0.9029999999999999 | RDKit |
| 0.903 | RDKit | |
| Molar Refractivity | 27.90099999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 96.06874825599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 96.13 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2.
